"plugins/cpupme/vscode:/vscode.git/clone" did not exist on "080691d37d1253d46f751751b964d64a8c4c42e4"
- 25 Feb, 2023 1 commit
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Philip Turner authored
* Use 768 instead of 384 threads in generic kernels * Use 1536 instead of 1024 threads in force kernels.
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- 14 Feb, 2023 1 commit
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bdenhollander authored
- Appear to be copy and pasted from getPositions and were not removed
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- 13 Feb, 2023 1 commit
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Philip Turner authored
* Flushing optimization * Remove unnecessary checks
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- 09 Feb, 2023 1 commit
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Peter Eastman authored
* Profiling of OpenCL kernels * Minor improvements to profiling
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- 31 Jan, 2023 3 commits
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Philip Turner authored
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Peter Eastman authored
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Peter Eastman authored
* Use VkFFT for OpenCL * Updated comments for OpenCLFFT3D
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- 29 Nov, 2022 1 commit
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Peter Eastman authored
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- 11 Nov, 2022 1 commit
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Charlles R. A. Abreu authored
This initialization is needed to prevent segfault during object destruction in certain circumstances (e.g., when a `Force` is changed before calling `Context.reinitialize()` and this change causes the corresponding `ForceImpl` to throw an exception).
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- 12 Sep, 2022 1 commit
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Peter Eastman authored
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- 08 Sep, 2022 1 commit
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peastman authored
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- 17 Aug, 2022 1 commit
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Peter Eastman authored
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- 12 Aug, 2022 1 commit
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Peter Eastman authored
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- 15 Jul, 2022 1 commit
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Charlles R. A. Abreu authored
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- 30 Jun, 2022 1 commit
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Peter Eastman authored
* Use PocketFFT instead of FFTW * Minor cleanup * Use PocketFFT instead of fftpack for reference platform * Remove FFTW as a dependency * Converted a test case to use PocketFFT * Fixed an incorrect comment
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- 01 Jun, 2022 1 commit
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Xavier Hallade authored
Without this fix, we see cases in which not all work-items in a thread group end up hitting the same number of barriers, which leads to a hang in OpenCL GPU execution.
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- 17 May, 2022 1 commit
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Peter Eastman authored
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- 07 Mar, 2022 1 commit
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Anton Gorenko authored
It allows to use a faster float-to-int64 in the HIP platform.
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- 01 Mar, 2022 1 commit
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Peter Eastman authored
* DrudeLangevinIntegrator has getSystemTemperature() * DrudeNoseHooverIntegrator has getSystemTemperature() * StateDataReporter reports system temperature for Drude systems * Fixed incorrect return type
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- 16 Feb, 2022 1 commit
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Peter Eastman authored
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- 27 Jan, 2022 1 commit
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Peter Eastman authored
* Fixed potential invalid memory access * Fixed exception
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- 10 Jan, 2022 1 commit
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Peter Eastman authored
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- 27 Dec, 2021 1 commit
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Peter Eastman authored
* Optimized CudaSort for non-uniformly distributed data * Optimized OpenCLSort for non-uniformly distributed data * Further tuned distributing elements between buckets * Copied optimizations over to OpenCL
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- 20 Nov, 2021 1 commit
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Peter Eastman authored
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- 14 Oct, 2021 1 commit
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Peter Eastman authored
* Created MonteCarloFlexibleBarostat * Improved test cases * Documentation for MonteCarloFlexibleBarostat * Added a missing include * Serialization for MonteCarloFlexibleBarostat * Added MonteCarloFlexibleBarostat to C++ API docs index * Added citation for MonteCarloFlexibleBarostat
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- 16 Sep, 2021 1 commit
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Peter Eastman authored
* Allow querying current step count * Fixed error building Python wrapper
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- 13 Aug, 2021 1 commit
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Dann239 authored
Made OpenCLContext::reduceBuffer additionally store the result into a 64-bit fixed point buffer. (#3209)
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- 11 Aug, 2021 1 commit
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Josh A. Mitchell authored
* Proof of concept matching current behaviour with Breathe * Reorganise C++ API docs to work without autosummary * Revert to Sphinx-native search * Move remaining pip deps to conda * Remove unnecessary lunrsearch templates * Remove lunrsearch from cmake * Tidy up layout of API docs * Get code blocks to work with Breathe Breathe doesn't seem to support the Doxygen <preformatted> tag. It does support the <code> tag, but better yet it supports using <verbatim> tags to embed rst into docstrings. This commit changes all <pre> tags to use RST verbatim, and updates the Python documentation machinery to support it too. * Clarified some language * Have doxygen exclude undocumented classes and have sphinx fail on warnings for C++ API docs * List custom forces and integrators last * Add breathe to documentation CI * Typo * Fix link to custom forces in extras.rst * Have Breathe process only public classes * Strip OpenMM:: prefix from rst files to avoid colons in links * Remove existing private classes from EXCLUDE_SYMBOLS * Add comment to C++ cmake describing why we promote warnings to errors * Revise documentation build instructions for new dependencies
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- 15 Jul, 2021 1 commit
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Peter Eastman authored
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- 15 Jun, 2021 1 commit
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Peter Eastman authored
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- 22 May, 2021 1 commit
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Peter Eastman authored
* Began converting AMOEBA to common platform * Beginning of OpenCL platform for AMOEBA * Converted AmoebaVdwForce to common platform * Cleaned up reference AMOEBA tests * Began converting AmoebaMultipoleForce to common platform * Continue converting AmoebaMultipoleForce to common platform * Bug fixes * Bug fix * Continue converting AmoebaMultipoleForce to common platform * Converting AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce to common platform * Converting AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce to common platform * Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce * Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce * Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce * Converted arrays from real3 to real * Bug fix to OpenCL AmoebaGeneralizedKirkwoodForce * Fixes for AMD GPUs * Began converting HippoNonbondedForce to common platform * Continuing to convert HippoNonbondedForce to common platform * Continuing to convert HippoNonbondedForce to common platform * Working on unifying PME kernels * Fixed error on devices without 64 bit atomics * Unified PME kernels * Converted HippoNonbondedForce to common platform * Creating OpenCL implementation of HippoNonbondedForce * Continuing OpenCL implementation of HippoNonbondedForce * Mostly finished OpenCL implementation of HippoNonbondedForce * Eliminated three component vector types in host code * Fix errors on CPU OpenCL * Skip double precision tests for AMOEBA on OpenCL * Bug fixes * Bug fixes * Fixed compilation error
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- 22 Mar, 2021 1 commit
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Peter Eastman authored
* Converted RPMD plugin to common platform * Merged RPMD tests for different platforms * Try to fix errors on CPU OpenCL
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- 19 Mar, 2021 1 commit
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Peter Eastman authored
* Converted more code to common platform * Converted more code to common platform
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- 16 Mar, 2021 1 commit
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David Clark authored
Co-authored-by:David Clark <daclark@nvidia.com>
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- 02 Feb, 2021 1 commit
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Peter Eastman authored
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- 06 Jan, 2021 1 commit
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peastman authored
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- 28 Dec, 2020 1 commit
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peastman authored
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- 27 Dec, 2020 1 commit
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peastman authored
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- 23 Dec, 2020 1 commit
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peastman authored
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- 25 Nov, 2020 1 commit
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peastman authored
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